Evotec (UK) Ltd, Milton Park, Abingdon, United Kingdom.
Evotec (UK) Ltd, Milton Park, Abingdon, United Kingdom.
Prog Med Chem. 2024;63(1):1-60. doi: 10.1016/bs.pmch.2024.07.001. Epub 2024 Sep 14.
This review article explores the pivotal role of conformational drivers in the discovery of drug-like molecules and illustrates their significance through real-life examples. Understanding molecular conformation is paramount to drug hunting as it can impact on- and off-target potency, metabolism, permeability, and solubility. Each conformational driver or effector is described and exemplified in a separate section. The final section is dedicated to NMR spectroscopy and illustrates its utility as an essential tool for conformational design.
这篇综述文章探讨了构象驱动力在发现类药性分子中的关键作用,并通过实际例子说明了它们的重要性。理解分子构象对于药物发现至关重要,因为它会影响靶标和非靶标效力、代谢、通透性和溶解度。每个构象驱动力或效应物都在单独的部分中进行了描述和举例。最后一部分专门介绍了 NMR 光谱学,并说明了它作为构象设计的重要工具的实用性。